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ChemSpider 2D Image | 241M22558F | C23H29ClN2O

241M22558F

  • Molecular FormulaC23H29ClN2O
  • Average mass384.942 Da
  • Monoisotopic mass384.196838 Da
  • ChemSpider ID459383

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

241M22558F
244195-33-3 [RN]
Butanamide, N-(4-chlorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]- [ACD/Index Name]
N-(4-Chlorophenyl)-N-(1-Phenylethyl-4-Piperidyl)Butanamide
N-(4-Chlorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]butanamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-N-[1-(2-phényléthyl)-4-pipéridinyl]butanamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]butanamid [German] [ACD/IUPAC Name]
4'-Chloro butanoyl fentanyl

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 513.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.1±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 11.50
ACD/KOC (pH 5.5): 34.22
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 508.72
ACD/KOC (pH 7.4): 1514.17
Polar Surface Area: 24 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 337.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-010  (Modified Grain method)
    Subcooled liquid VP: 4.52E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1946
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1668 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -9.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5695
   Biowin2 (Non-Linear Model)     :   0.1640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7800  (months      )
   Biowin4 (Primary Survey Model) :   2.9808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1268
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4136
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.03E-006 Pa (4.52E-008 mm Hg)
  Log Koa (Koawin est  ): 14.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.498 
       Octanol/air (Koa) model:  69.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.2024 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.472E+005
      Log Koc:  5.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.168 (BCF = 1472)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+008  hours   (5.289E+006 days)
    Half-Life from Model Lake : 1.385E+009  hours   (5.77E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000955        2.02         1000       
   Water     6.14            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  19.6            1.3e+004     0          
     Persistence Time: 3.48e+003 hr




                    

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